6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C30H21ClF3N7O — CID 167574596

About 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167574596) has the molecular formula C30H21ClF3N7O and a molecular weight of 587.99 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167574596
• Molecular Formula: C30H21ClF3N7O
• Molecular Weight: 587.99 g/mol
• Exact Mass: 587.14
• IUPAC Name: 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1[nH]nc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C30H21ClF3N7O/c1-14-19-4-2-15(6-23(19)37-36-14)17-7-24(35-12-17)29-22-11-21(22)26-8-16(9-28(42)41(26)29)20-10-18(31)3-5-25(20)40-13-27(38-39-40)30(32,33)34/h2-6,8-10,12-13,21-22,29H,7,11H2,1H3,(H,36,37)
• InChIKey: OIOAHWDCVDOQLD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.99
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167574596) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1[nH]nc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is OIOAHWDCVDOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N7O/c1-14-19-4-2-15(6-23(19)37-36-14)17-7-24(35-12-17)29-22-11-21(22)26-8-16(9-28(42)41(26)29)20-10-18(31)3-5-25(20)40-13-27(38-39-40)30(32,33)34/h2-6,8-10,12-13,21-22,29H,7,11H2,1H3,(H,36,37).

What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 587.99 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167574596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).